{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "species" { "source-value" [ "Ni" "Ni" "W" "W" "W" "W" "B" "B" "B" "B" ] } "basis-atom-coordinates" { "source-value" [ [ 0.000000000 0.000000000 0.000000000 ] [ 0.5000000000 0.5000000000 0.5000000000 ] [ 0.2050000000 0.5000000000 0.000000000 ] [ 0.7050000000 0.000000000 0.5000000000 ] [ 0.7950000000 0.5000000000 0.000000000 ] [ 0.2950000000 0.000000000 0.5000000000 ] [ 0.000000000 0.3000000000 0.5000000000 ] [ 0.5000000000 0.8000000000 0.000000000 ] [ 0.000000000 0.7000000000 0.5000000000 ] [ 0.5000000000 0.2000000000 0.000000000 ] ] } "space-group" { "source-value" "Immm" } "wyckoff-multiplicity-and-letter" { "source-value" [ "2a" "4f" "4h" ] } "wyckoff-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.205 0.5 0 ] [ 0 0.3 0.5 ] ] } "wyckoff-species" { "source-value" [ "Ni" "W" "B" ] } "temperature" { "source-unit" "K" "source-value" 297 } "cauchy-stress" { "source-unit" "atm" "source-value" [ -1 -1 -1 0 0 0 ] } "a" { "source-unit" "nm" "source-value" 0.7077 } "b" { "source-unit" "nm" "source-value" 0.4559 } "c" { "source-unit" "nm" "source-value" 0.3186 } }